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Compound Detail

CHEMBL1956093

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N#Cc1ccc(Nc2nc(N)cc(Cc3c(F)cccc3F)n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1956093
Phase Preclinical
Structure Type MOL
InChI Key GGHNKRGBXLZHSK-UHFFFAOYSA-N
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

337.3
MW (Da)
3.54
ALogP
5
HBA
2
HBD
87.6
PSA (Ų)
0.76
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H13F2N5
MW 337.33
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.39

Activity Summary

EC50 4 meas. best 9.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 9.52 7.8725 0.3 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 0.3 nM 9.52 Antiviral activity against wild type HIV 1 NL4-3 infected in human MT4 cells ass... 21438533
Human immunodeficiency virus 1 EC50 = 14.2 nM 7.85 Antiviral activity against HIV 1 harboring reverse transcriptase K103N mutant in... 21438533
Human immunodeficiency virus 1 EC50 = 71.4 nM 7.15 Antiviral activity against HIV 1 harboring reverse transcriptase Y181C mutant in... 21438533
Human immunodeficiency virus 1 EC50 = 108.2 nM 6.97 Antiviral activity against HIV 1 harboring reverse transcriptase Y188L mutant in... 21438533

Literature References

PubMed DOI Target Context # Activities
21438533 10.1021/jm101626c Human immunodeficiency virus 1 8
21438533 10.1021/jm101626c Unchecked 5
21438533 10.1021/jm101626c Human immunodeficiency virus type 1 reverse transcriptase 5
21438533 10.1021/jm101626c MT4 3

Data from ChEMBL 36 via Core Engine